3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C23H14Cl2N2OS — CID 3444689

About 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 3444689) has the molecular formula C23H14Cl2N2OS and a molecular weight of 437.35 g/mol. Its IUPAC name is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 3444689
• Molecular Formula: C23H14Cl2N2OS
• Molecular Weight: 437.35 g/mol
• Exact Mass: 436.02
• IUPAC Name: 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4c(Cl)cccc4Cl)o3)n2)cc1
• InChI: InChI=1S/C23H14Cl2N2OS/c1-14-5-7-15(8-6-14)20-13-29-23(27-20)16(12-26)11-17-9-10-21(28-17)22-18(24)3-2-4-19(22)25/h2-11,13H,1H3
• InChIKey: GJTNTWPACMBBRW-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 49.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.35
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 3444689) is 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is Cc1ccc(-c2csc(C(C#N)=Cc3ccc(-c4c(Cl)cccc4Cl)o3)n2)cc1.

What is the InChIKey of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is GJTNTWPACMBBRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14Cl2N2OS/c1-14-5-7-15(8-6-14)20-13-29-23(27-20)16(12-26)11-17-9-10-21(28-17)22-18(24)3-2-4-19(22)25/h2-11,13H,1H3.

What are the key properties of 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 437.35 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 3444689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).